(4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C30H30N4O7 — CID 58647734

About (4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 58647734) has the molecular formula C30H30N4O7 and a molecular weight of 558.59 g/mol. Its IUPAC name is (4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

• Compound Name: (4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• PubChem CID: 58647734
• Molecular Formula: C30H30N4O7
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.21
• IUPAC Name: (4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
• SMILES: CN(C)c1cc(CNCc2ccc(C#N)cc2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O
• InChI: InChI=1S/C30H30N4O7/c1-34(2)20-9-17(13-33-12-15-5-3-14(11-31)4-6-15)25(36)23-19(20)8-16-7-18-10-21(35)24(29(32)40)28(39)30(18,41)27(38)22(16)26(23)37/h3-6,9,16,18,33,36-37,39,41H,7-8,10,12-13H2,1-2H3,(H2,32,40)/t16-,18+,30+/m1/s1
• InChIKey: LTIORBOHMIXAFM-ZVTLBMPISA-N
• XLogP: 1.65
• TPSA: 197.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The IUPAC name of (4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 58647734) is (4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

What is the SMILES notation for (4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The canonical SMILES for (4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CN(C)c1cc(CNCc2ccc(C#N)cc2)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O.

What is the InChIKey of (4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

The InChIKey is LTIORBOHMIXAFM-ZVTLBMPISA-N. The full InChI is InChI=1S/C30H30N4O7/c1-34(2)20-9-17(13-33-12-15-5-3-14(11-31)4-6-15)25(36)23-19(20)8-16-7-18-10-21(35)24(29(32)40)28(39)30(18,41)27(38)22(16)26(23)37/h3-6,9,16,18,33,36-37,39,41H,7-8,10,12-13H2,1-2H3,(H2,32,40)/t16-,18+,30+/m1/s1.

What are the key properties of (4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?

(4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 558.59 g/mol, XLogP of 1.65, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5aR,12aR)-9-[[(4-cyanophenyl)methylamino]methyl]-7-(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 58647734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).